Chemically modified fullerene derivatives as photosensitizers in photodynamic therapy a first-principles study

Chemically modified fullerene derivatives as photosensitizers in photodynamic therapy : a first-principles study

Copyright © 2012 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 33(2012), 8 vom: 30. März, Seite 861-7
1. Verfasser: Zhou, Cai-Hua (VerfasserIn)
Weitere Verfasser: Zhao, Xiang
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2012
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Fullerenes Photosensitizing Agents Singlet Oxygen 17778-80-2 Platinum 49DFR088MY Palladium 5TWQ1V240M
Beschreibung
Zusammenfassung:Copyright © 2012 Wiley Periodicals, Inc.
The first-principles density functional theory (DFT) and its time-dependent approach (TD-DFT) are used to characterize the electronic structures and optical spectra properties of five chemically modified fullerenes. It is revealed that the metal fullerene derivatives possess not only stronger absorption bands in visible light regions than organically modified fullerene but also the large energy gaps (ΔE(S-T) > 0.98 eV) between the singlet ground state and the triplet state, which imply their significant aspect of potential candidates as a photosensitizer. We have found that a new metal-containing bisfullerene complexes (Pt(C(60) )(2) ), with the extended conjugated π-electrons, much degenerate orbitals and a uniform electrostatic potential surface, behave more pre-eminent photosensitizing properties than other examined fullerene derivatives
Beschreibung:Date Completed 18.06.2012
Date Revised 21.11.2013
published: Print-Electronic
Citation Status MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.22922